The hydrogen bonding effects and vibrational effects on the nonlinear optical properties are also investigated in this thesis . and it is found that the hydrogen bonding effects are quite important while the vibrational ones are not that obvious 研究发现氢键对pna分子的非线性光学性质的影响比较大,而零点振动平均对pna分于的一阶非线性超极化率的贡献并不很明显。